# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5989e6d8-f99f-46a7-af83-aaeb6d9d6850/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Sr6YSc(BO3)6 / R-3 (148) / materials id 18043](https://mdr.nims.go.jp/datasets/11c373ca-87e7-48c1-ad7a-3f1e2b31bc91)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  54</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   3</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  18</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   3</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell B O Sc Sr Y   1.0    12.1824961900000002   -0.0000000100000000    0.0000000000000000    -6.0912480899999997   10.5503511799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2524575900000006 B O Sc Sr Y  18  54   3  18   3Direct   0.0576179700000000  0.8608054900000000  0.2378803000000000   0.8031875200000000  0.9423820300000000  0.2378803000000000   0.1391945100000000  0.1968124800000000  0.2378803000000000   0.1968124800000000  0.0576179700000000  0.7621197000000000   0.8608054900000000  0.8031875200000000  0.7621197000000000   0.9423820300000000  0.1391945100000000  0.7621197000000000   0.7242846300000000  0.1941388200000000  0.5712136300000000   0.4698541800000000  0.2757153700000000  0.5712136300000000   0.8058611800000000  0.5301458200000000  0.5712136300000000   0.8634791500000000  0.3909513000000000  0.0954530400000000   0.5274721499999999  0.1365208500000000  0.0954530400000000   0.6090487000000000  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0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000